NCID-ZINC01698151

MMsINC code: MMs02328524

• Type: Neutral
• Formula: C₇H₁₆N+
• SMILES: [NH2+]1CCC(CC1)(C)C
• InChI: InChI=1/C7H15N/c1-7(2)3-5-8-6-4-7/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=14.7414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -1.11768
• SlogP: 0.3698
• Reactive groups: 0

Topological Properties

• Globularity: 0.410153
• Sterimol/B1: 2.12081
• Sterimol/B2: 3.64851
• Sterimol/B3: 3.65083
• Sterimol/B4: 4.85937
• Sterimol/L: 8.59412

Surface and Volume Properties

• Accessible surface: 307.16
• Positive charged surface: 267.087
• Negative charged surface: 40.0733
• Volume: 141.875
• Hydrophobic surface: 219.659
• Hydrophilic surface: 87.501

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1